methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate

C12H18O2 — CID 68724882

IUPACmethyl 3-methylspiro[4.4]non-3-ene-4-carboxylate
SMILESCOC(=O)C1=C(C)CCC12CCCC2
InChIInChI=1S/C12H18O2/c1-9-5-8-12(6-3-4-7-12)10(9)11(13)14-2/h3-8H2,1-2H3
InChIKeyQBXHSFPGXSGSQZ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds1

About methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate

methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate (PubChem CID 68724882) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methylspiro[4.4]non-3-ene-4-carboxylate
PubChem CID68724882
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl 3-methylspiro[4.4]non-3-ene-4-carboxylate
SMILESCOC(=O)C1=C(C)CCC12CCCC2
InChIInChI=1S/C12H18O2/c1-9-5-8-12(6-3-4-7-12)10(9)11(13)14-2/h3-8H2,1-2H3
InChIKeyQBXHSFPGXSGSQZ-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate?
The IUPAC name of methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate (CID 68724882) is methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate.
What is the SMILES notation for methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate?
The canonical SMILES for methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate is COC(=O)C1=C(C)CCC12CCCC2.
What is the InChIKey of methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate?
The InChIKey is QBXHSFPGXSGSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-5-8-12(6-3-4-7-12)10(9)11(13)14-2/h3-8H2,1-2H3.
What are the key properties of methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate?
methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate is sourced from PubChem (CID 68724882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).